REMARK Name = BDB031636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.053 2.794 -1.568 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.277 2.465 -0.532 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.964 2.901 -0.450 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.611 3.234 0.436 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.755 2.001 -1.560 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.007 2.609 0.797 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -11.239 -0.139 2.445 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -9.996 0.299 1.740 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -8.757 -0.325 1.708 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.453 -1.589 2.457 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.814 0.397 0.859 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.478 -0.066 0.466 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.437 0.683 0.468 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.454 2.099 0.814 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -6.354 2.919 -0.052 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -7.709 2.655 -0.187 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -8.176 3.707 -0.970 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -9.537 3.845 -1.538 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -7.195 4.554 -1.205 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -6.062 4.069 -0.625 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -8.371 1.595 0.444 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -10.001 1.756 0.858 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -6.312 -1.481 0.007 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -5.098 -2.139 0.256 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -4.912 -3.457 -0.169 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.932 -4.114 -0.853 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -5.708 -5.740 -1.370 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -7.134 -3.462 -1.127 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.323 -2.143 -0.705 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.546 1.368 -1.797 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 0.105 0.702 -0.580 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.357 1.429 -0.078 0.00 0.00 +0.009 C BRANCH 32 33 ATOM 33 C LIG 1 1.992 0.719 1.118 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 2.696 -0.575 0.722 0.00 0.00 +0.220 C ATOM 35 N LIG 1 3.964 -0.466 0.116 0.00 0.00 -0.271 N ATOM 36 C LIG 1 4.619 -1.613 -0.474 0.00 0.00 +0.040 A ATOM 37 C LIG 1 6.026 -1.635 -0.652 0.00 0.00 -0.014 A ATOM 38 C LIG 1 6.635 -2.769 -1.227 0.00 0.00 +0.006 A ATOM 39 C LIG 1 5.875 -3.856 -1.651 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.497 -3.827 -1.509 0.00 0.00 +0.002 A ATOM 41 C LIG 1 6.850 -0.456 -0.168 0.00 0.00 +0.108 C ATOM 42 C LIG 1 6.057 0.807 -0.469 0.00 0.00 +0.037 C ATOM 43 C LIG 1 3.878 -2.716 -0.931 0.00 0.00 +0.024 A ATOM 44 C LIG 1 4.755 0.754 0.304 0.00 0.00 +0.115 C ATOM 45 O LIG 1 2.110 -1.635 0.955 0.00 0.00 -0.275 OA BRANCH 41 46 ATOM 46 C LIG 1 8.245 -0.329 -0.778 0.00 0.00 +0.221 C ATOM 47 N LIG 1 9.226 -0.997 -0.066 0.00 0.00 -0.303 N ATOM 48 H LIG 1 8.903 -1.763 0.521 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 8.488 0.311 -1.796 0.00 0.00 -0.275 OA BRANCH 47 50 ATOM 50 C LIG 1 10.582 -1.116 -0.598 0.00 0.00 +0.160 C ATOM 51 C LIG 1 11.285 -2.223 0.197 0.00 0.00 +0.240 C ATOM 52 O LIG 1 10.853 -3.376 0.227 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.328 -1.848 1.004 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.732 -2.592 1.558 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.492 -0.600 1.549 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.158 -0.441 2.568 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.737 0.531 0.894 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.379 0.187 -0.543 0.00 0.00 +0.041 C ENDBRANCH 47 50 ENDBRANCH 41 46 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11